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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL559900
CHEMBL559900
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H17N5S

Additional synonyms for CHEMBL559900 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(Nc2nc(Sc3ccc4ccccc4c3)nc5ccccc25)n[nH]1
Standard InChI InChI=1S/C22H17N5S/c1-14-12-20(27-26-14)24-21-18-8-4-5-9-19( ...
Download InChI
Standard InChI Key PNPJKSYXKMALSP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL559900

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
383.5 383.1205 5.71 4 66.49 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 1 5 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.76 6.19 6.18 5 28 0.39

Structural Alerts

There are no structural alerts for CHEMBL559900

Compound Cross References

ChemSpider ChemSpider:PNPJKSYXKMALSP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL559900



BindingDB 50293686
IBM Patent System FE96C8573D9CABDF2A0EE1B258CE701E 3F60A5562D43D387EC7D476576522AD0
PubChem 10134576
PubChem: Thomson Pharma 15125794
SureChEMBL SCHEMBL2205392
ZINC ZINC000034291703

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/PNPJKSYXKMALSP-UHFFFAOYSA-N spacer
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